I am trying to run a QM/MM MD calculation on an enzyme substrate system using AMBER after successful completion of MD production run in an Isobaric-Isothermal (NPT) ensemble without errors.
I am using the .rst file from the MD production run to perform a 100ps equilibration (to relax the system) with QM/MM using SCC-DFTB Hamiltonian but it keeps giving the below error:
QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
QMMM SCC-DFTB: Convergence could not be achieved in this step.
QMMM SCC-DFTB: The calculation will continue, but energies and forces for this step will not be accurate.
Can anyone help me with useful hints to solve this problem?
Thanks!